Structure fingerprints

A vibrational spectrum provides something like a structural fingerprint of matter because it is characteristic of chemical bonds in a specific molecule. Therefore, imaging based on vibrational spectroscopic signatures, such as Raman scattering and IR absorption, provides a great deal of molecular structural information about the target under study. 

Cluster-Based Methods. Clustering methods have a long history of application in chemical information (60). Any set of descriptors can be used in the clustering, but most typically some form of structural fingerprint is used in conjunction with a similarity measure such as the Tanimoto coefficient (see Section 2.1.4.1). The methods fall into two broad classes, hierarchical and nonhierarchical. 

Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations... 

Flavones have a main structural fingerprint, which is the presence of a double bond between carbons 2 and 3 of the central ring From all the possible chemically derived products of the basic structure, those with a C3 hydroxylation pattern are specifically referred to as flavonols. This group constitutes a special type of flavones including some widespread compounds such as quercetin. 

In addition to calculated properties based on the molecular structure, the use of 2D fingerprints is very common in virtual screening applications [21-23]. A molecular fingerprint is a binary bit string representing characteristic properties of a molecular structure. An example is a structural fingerprint where each bit represents the... 

Structural fingerprints are used for two primary purposes. Firstly, as an initial screening stage in substructure searches,to rapidly eliminate structures that do not contain the required fragments before a more time consuming... 

Set-Based Representations Currently, the most prevalent entities in MSA are finite sets with ordered binary-valued elements, generally called (molecular or structural) fingerprints, bit (binary) vectors, or bit strings. Equation 15.4.1 provides an example of a molecular fingerprint... 

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